[1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone

C31H32F2N8O — CID 90099518

About [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone

[1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone (PubChem CID 90099518) has the molecular formula C31H32F2N8O and a molecular weight of 570.65 g/mol. Its IUPAC name is [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone
• PubChem CID: 90099518
• Molecular Formula: C31H32F2N8O
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.27
• IUPAC Name: [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone
• SMILES: O=C(C1CCN(c2nc(-c3ccnc(Nc4c(F)cccc4F)c3)nc3cncc(C4CC4)c23)CC1)N1CCNCC1
• InChI: InChI=1S/C31H32F2N8O/c32-23-2-1-3-24(33)28(23)38-26-16-21(6-9-36-26)29-37-25-18-35-17-22(19-4-5-19)27(25)30(39-29)40-12-7-20(8-13-40)31(42)41-14-10-34-11-15-41/h1-3,6,9,16-20,34H,4-5,7-8,10-15H2,(H,36,38)
• InChIKey: UVMBWABHTQJXHN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone?

The IUPAC name of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone (CID 90099518) is [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone is O=C(C1CCN(c2nc(-c3ccnc(Nc4c(F)cccc4F)c3)nc3cncc(C4CC4)c23)CC1)N1CCNCC1.

What is the InChIKey of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone?

The InChIKey is UVMBWABHTQJXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O/c32-23-2-1-3-24(33)28(23)38-26-16-21(6-9-36-26)29-37-25-18-35-17-22(19-4-5-19)27(25)30(39-29)40-12-7-20(8-13-40)31(42)41-14-10-34-11-15-41/h1-3,6,9,16-20,34H,4-5,7-8,10-15H2,(H,36,38).

What are the key properties of [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone?

[1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone has a molecular weight of 570.65 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 90099518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).